methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate

C28H32BrN3O6 — CID 69132560

About methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate

methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate (PubChem CID 69132560) has the molecular formula C28H32BrN3O6 and a molecular weight of 586.48 g/mol. Its IUPAC name is methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate.

Molecular Properties

• Compound Name: methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate
• PubChem CID: 69132560
• Molecular Formula: C28H32BrN3O6
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.15
• IUPAC Name: methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate
• SMILES: COC(=O)C(c1cccc(Br)c1)N(c1ccc2cnccc2c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H32BrN3O6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)31(22-12-11-20-17-30-14-13-18(20)16-22)23(24(33)36-7)19-9-8-10-21(29)15-19/h8-17,23H,1-7H3
• InChIKey: HXYWNMUYXMDOLS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate?

The IUPAC name of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate (CID 69132560) is methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate.

What is the SMILES notation for methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate?

The canonical SMILES for methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate is COC(=O)C(c1cccc(Br)c1)N(c1ccc2cnccc2c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate?

The InChIKey is HXYWNMUYXMDOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)31(22-12-11-20-17-30-14-13-18(20)16-22)23(24(33)36-7)19-9-8-10-21(29)15-19/h8-17,23H,1-7H3.

What are the key properties of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate?

methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate has a molecular weight of 586.48 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate is sourced from PubChem (CID 69132560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).